| 1. Identity statement | ||||
| Reference Type | Journal Article | |||
| Site | mtc-m21c.sid.inpe.br | |||
| Holder Code | isadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S | |||
| Identifier | 8JMKD3MGP3W34R/3TJ7MMP | |||
| Repository | sid.inpe.br/mtc-m21c/2019/07.01.15.17 (restricted access) | |||
| Last Update | 2019:07.01.15.17.20 (UTC) simone | |||
| Metadata Repository | sid.inpe.br/mtc-m21c/2019/07.01.15.17.20 | |||
| Metadata Last Update | 2020:01.06.11.42.15 (UTC) administrator | |||
| DOI | 10.1007/s00214-019-2479-1 | |||
| ISSN | 1432-881X | |||
| Citation Key | AlbernazBarr:2019:CoHDHD | |||
| Title | Theoretical studies of CN + H2(D2) reactions: competition between H(D)‑abstractions in H(D) + HCN(DCN)/HNC(DNC) channels  | |||
| Year | 2019 | |||
| Month | July | |||
| Access Date | 2024, May 14 | |||
| Type of Work | journal article | |||
| Secondary Type | PRE PI | |||
| Number of Files | 1 | |||
| Size | 3096 KiB | |||
| 2. Context | ||||
| Author | 1 Albernaz, Alessandra F. 2 Barreto, Patrícia Regina Pereira | |||
| Resume Identifier | 1 2 8JMKD3MGP5W/3C9JJ2S | |||
| ORCID | 1 0000-0002-8258-8586 2 0000-0001-8227-2269 | |||
| Group | 1 2 LABAP-COCTE-INPE-MCTIC-GOV-BR | |||
| Affiliation | 1 Universidade de Brasília (UnB) 2 Instituto Nacional de Pesquisas Espaciais (INPE) | |||
| Author e-Mail Address | 1 alessandra@fs.unb.br 2 patricia.barreto@inpe.br | |||
| Journal | Theoretical Chemistry Accounts | |||
| Volume | 138 | |||
| Number | 7 | |||
| Pages | e93 | |||
| Secondary Mark | A2_ODONTOLOGIA B1_QUÍMICA B1_MEDICINA_II B1_MATERIAIS B1_INTERDISCIPLINAR B1_ENGENHARIAS_IV B1_ENGENHARIAS_III B1_CIÊNCIAS_BIOLÓGICAS_I B1_BIOTECNOLOGIA B1_ASTRONOMIA_/_FÍSICA B2_CIÊNCIAS_BIOLÓGICAS_II B3_MATEMÁTICA_/_PROBABILIDADE_E_ESTATÍSTICA | |||
| History (UTC) | 2019-07-01 15:17:20 :: simone -> administrator :: 2019-07-01 15:17:21 :: administrator -> simone :: 2019 2019-07-01 15:17:42 :: simone -> administrator :: 2019 2020-01-06 11:42:15 :: administrator -> simone :: 2019 | |||
| 3. Content and structure | ||||
| Is the master or a copy? | is the master | |||
| Content Stage | completed | |||
| Transferable | 1 | |||
| Content Type | External Contribution | |||
| Version Type | publisher | |||
| Keywords | CN+H2 reaction · HCN and HNC radicals · Hydrogen abstraction · Thermal rate constant | |||
| Abstract | The CN + H2 reaction was investigated by considering the two possible channels, H + HCN and H + HNC, taking into account the isotopic efects and with the vibrationally excited states. The frequencies and structures for all species of the CN + H2∕D2 reaction were calculated using G3 method for further kinetics calculation. The thermal rate constants were calculated using the conventional transition-state theory (TST) and canonical variational transition-state theory (CVT) by APUAMA code, over the temperature range from 200 to 4000 K. In addition, rate coefcients for vibrationally excited reactants CN (v = 1) or H2 (v = 1) or D2 (v = 1) are presented. The branching ratio for the partitioning into H/D + HCN/DCN or H/D + HNC/DNC has, also, been determined. The results showed that the CN(v = 0) + H2(v = 0) → H + HCN channel is dominant at all range of temperature, while CN (v = 1) + H2(v = 0) → H + HNC channel is dominant at T ≥ 1900 K. The isotopic efects are the same behavior that CN(v = 0, 1) + H2(v = 0, 1) → H + HCN/HNC reactions. Reasonable agreement was found between the experimental results and the rate constants predicted by conventional transition-state theory, with tunneling correction, using the theoretical transition-state properties. | |||
| Area | FISPLASMA | |||
| Arrangement | urlib.net > BDMCI > Fonds > Produção anterior à 2021 > LABAP > Theoretical studies of... | |||
| doc Directory Content | access | |||
| source Directory Content | there are no files | |||
| agreement Directory Content |
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| 4. Conditions of access and use | ||||
| Language | en | |||
| Target File | Albernaz-Barreto2019_Article_TheoreticalStudiesOfMathrmCNH2.pdf | |||
| User Group | simone | |||
| Reader Group | administrator simone | |||
| Visibility | shown | |||
| Archiving Policy | denypublisher denyfinaldraft12 | |||
| Read Permission | deny from all and allow from 150.163 | |||
| Update Permission | not transferred | |||
| 5. Allied materials | ||||
| Next Higher Units | 8JMKD3MGPCW/3ET2RFS | |||
| Citing Item List | sid.inpe.br/bibdigital/2013/09.25.21.49 1 sid.inpe.br/mtc-m21/2012/07.13.14.57.42 1 | |||
| Dissemination | WEBSCI; PORTALCAPES. | |||
| Host Collection | urlib.net/www/2017/11.22.19.04 | |||
| 6. Notes | ||||
| Empty Fields | alternatejournal archivist callnumber copyholder copyright creatorhistory descriptionlevel e-mailaddress format isbn label lineage mark mirrorrepository nextedition notes parameterlist parentrepositories previousedition previouslowerunit progress project rightsholder schedulinginformation secondarydate secondarykey session shorttitle sponsor subject tertiarymark tertiarytype url | |||
| 7. Description control | ||||
| e-Mail (login) | simone | |||
| update | ||||